MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00284356

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C13H18N2O3/c1-9-4-5-11(8-10(9)2)15-13(18)12(17)14-6-3-7-16/h4-5,8,16H,3,6-7H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0474 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.70661	SlogP: 0.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0170904	Sterimol/B1: 2.54569	Sterimol/B2: 3.07494	Sterimol/B3: 3.95095
Sterimol/B4: 4.68325	Sterimol/L: 17.8495

Surface and Volume Properties
Accessible surface: 519.164	Positive charged surface: 349.865	Negative charged surface: 169.299	Volume: 246
Hydrophobic surface: 365.261	Hydrophilic surface: 153.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.